4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone

C29H28N2O3 — CID 159806188

IUPAC4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)c2ccccc2)cc1.CN(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15NO.C14H13NO2/c1-12(17)13-8-10-15(11-9-13)16(2)14-6-4-3-5-7-14;1-15(12-5-3-2-4-6-12)13-9-7-11(8-10-13)14(16)17/h3-11H,1-2H3;2-10H,1H3,(H,16,17)
InChIKeyNKKRAENMRXCSSM-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.81
Rot. Bonds6

About 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone

4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone (PubChem CID 159806188) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone.

Molecular Properties

Compound Name4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
PubChem CID159806188
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)c2ccccc2)cc1.CN(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15NO.C14H13NO2/c1-12(17)13-8-10-15(11-9-13)16(2)14-6-4-3-5-7-14;1-15(12-5-3-2-4-6-12)13-9-7-11(8-10-13)14(16)17/h3-11H,1-2H3;2-10H,1H3,(H,16,17)
InChIKeyNKKRAENMRXCSSM-UHFFFAOYSA-N
XLogP6.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
4-acetyl(11C)benzoic acid
CID 11205952
4-(N-acetylanilino)benzoic acid
CID 138332806
6-(N-methylanilino)pyridine-3-carboxylic acid
CID 16778360
4-(4-acetylphenoxy)benzoic acid
CID 60723234
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-[4-[methyl-(2-phenyl-1,3-thiazol-4-yl)amino]phenyl]ethanone
CID 67990960
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone?
The IUPAC name of 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone (CID 159806188) is 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone.
What is the SMILES notation for 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone?
The canonical SMILES for 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone is CC(=O)c1ccc(N(C)c2ccccc2)cc1.CN(c1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone?
The InChIKey is NKKRAENMRXCSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO.C14H13NO2/c1-12(17)13-8-10-15(11-9-13)16(2)14-6-4-3-5-7-14;1-15(12-5-3-2-4-6-12)13-9-7-11(8-10-13)14(16)17/h3-11H,1-2H3;2-10H,1H3,(H,16,17).
What are the key properties of 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone?
4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone has a molecular weight of 452.55 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone is sourced from PubChem (CID 159806188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).